1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one

C23H22FN5O — CID 166343594

IUPAC1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one
SMILESC#Cc1ccc(C2CCCN2C(=O)C(Cc2cccc(F)c2)n2nnnc2C)cc1
InChIInChI=1S/C23H22FN5O/c1-3-17-9-11-19(12-10-17)21-8-5-13-28(21)23(30)22(29-16(2)25-26-27-29)15-18-6-4-7-20(24)14-18/h1,4,6-7,9-12,14,21-22H,5,8,13,15H2,2H3
InChIKeySIBFUDKNWZOXLC-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.25
Rot. Bonds5

About 1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one

1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one (PubChem CID 166343594) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one
PubChem CID166343594
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one
SMILESC#Cc1ccc(C2CCCN2C(=O)C(Cc2cccc(F)c2)n2nnnc2C)cc1
InChIInChI=1S/C23H22FN5O/c1-3-17-9-11-19(12-10-17)21-8-5-13-28(21)23(30)22(29-16(2)25-26-27-29)15-18-6-4-7-20(24)14-18/h1,4,6-7,9-12,14,21-22H,5,8,13,15H2,2H3
InChIKeySIBFUDKNWZOXLC-UHFFFAOYSA-N
XLogP3.25
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166807
1-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
CID 119374164
3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
CID 119561159
3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 112828850
1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 47041474
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one
CID 47048015
N-[2-(aminomethyl)cyclopentyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
CID 119602128
3-(3-fluorophenyl)-N-(2-methylpiperidin-3-yl)-2-(5-methyltetrazol-1-yl)propanamide
CID 120575920
N-ethyl-3-(3-fluorophenyl)-N-(2-hydroxyethyl)-2-(5-methyltetrazol-1-yl)propanamide
CID 110893922
3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(oxolan-3-ylmethyl)propanamide
CID 51082128
4-[2-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]ethyl]benzoic acid
CID 119168903
3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)propanamide
CID 78879461

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one (CID 166343594) is 1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one is C#Cc1ccc(C2CCCN2C(=O)C(Cc2cccc(F)c2)n2nnnc2C)cc1.
What is the InChIKey of 1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one?
The InChIKey is SIBFUDKNWZOXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-3-17-9-11-19(12-10-17)21-8-5-13-28(21)23(30)22(29-16(2)25-26-27-29)15-18-6-4-7-20(24)14-18/h1,4,6-7,9-12,14,21-22H,5,8,13,15H2,2H3.
What are the key properties of 1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one?
1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one has a molecular weight of 403.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one is sourced from PubChem (CID 166343594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).